3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione

C13H18O4 — CID 20818194

IUPAC3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC(O)C1C2
InChIInChI=1S/C13H18O4/c1-5-7-3-8(9(14)4-7)10(5)11-6(2)12(15)17-13(11)16/h5-11,14H,3-4H2,1-2H3
InChIKeyWFBSVXZQZKMGFU-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.98
Rot. Bonds1

About 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione

3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione (PubChem CID 20818194) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
PubChem CID20818194
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC(O)C1C2
InChIInChI=1S/C13H18O4/c1-5-7-3-8(9(14)4-7)10(5)11-6(2)12(15)17-13(11)16/h5-11,14H,3-4H2,1-2H3
InChIKeyWFBSVXZQZKMGFU-UHFFFAOYSA-N
XLogP0.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione (CID 20818194) is 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C(C)C2CC(O)C1C2.
What is the InChIKey of 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
The InChIKey is WFBSVXZQZKMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-7-3-8(9(14)4-7)10(5)11-6(2)12(15)17-13(11)16/h5-11,14H,3-4H2,1-2H3.
What are the key properties of 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione?
3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione has a molecular weight of 238.28 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20818194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).